| Compound Info | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| NAs | Base Info | ||||||||||
| ID | Cluster | Name | Target | MolWt | |||||||
|
NAs.001164 | 4 |
|
795.355 | |||||||
| Chemical Representations | |
|---|---|
| InChI | InChI=1S/C19H24IN7O14P2S/c20-19-25-14(21)8-16(26-19)27(4-23-8)18-12(31)10(29)7(40-18)2-38-43(35,36)41-42(33,34)37-1-6-9(28)11(30)13(39-6)17-24-5(3-44-17)15(22)32/h3-4,6-7,9-13,18,28-31H,1-2H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,25,26)/t6-,7-,9-,10-,11-,12-,13-,18-/m1/s1 |
| InChI Key | KVCSYIPVHMGXAI-AGNFHCMRSA-N |
| SMILES | NC(=O)c1csc([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)nc(I)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1 |
| Molecular Formula | C19H24IN7O14P2S |
| Functional Fragments | ||
|---|---|---|
| Base | Ribose | Phosphate |
Match
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Match
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| Calculated Properties | ||
|---|---|---|
| logP | -1.700 | Computed by RDKit |
| Heavy Atom Count | 44 | Computed by RDKit |
| Ring Count | 5 | Computed by RDKit |
| Hydrogen Bond Acceptor Count | 19 | Computed by RDKit |
| Hydrogen Bond Donor Count | 8 | Computed by RDKit |
| Rotatable Bond Count | 11 | Computed by RDKit |
| Topological Polar Surface Area | 327.270 | Computed by RDKit |
| Activity Data | ||||||
|---|---|---|---|---|---|---|
| Target | Activity type | Relation | Value | Unit | Assay | Source |
| Unchecked | IC50 | > | 50000.0 | nM | Inhibition of horse liver malate dehydrogenase | CHEMBL1138261 |
| Inosine-5'-monophosphate dehydrogenase 1 | Ki | = | 19.0 | nM | Inhibition of human IMPDH type 1 | CHEMBL1138261 |
| Inosine-5'-monophosphate dehydrogenase 2 | Ki | = | 84.0 | nM | Inhibition of human IMPDH type 2 | CHEMBL1138261 |
| Unchecked | IC50 | Inhibition of horse liver alcohol dehydrogenase | CHEMBL1138261 | |||
| Unchecked | IC50 | > | 50000.0 | nM | Inhibition of horse liver lactate dehydrogenase | CHEMBL1138261 |
| Unchecked | Ki | = | 20.0 | nM | Inhibition of human IMPDH | CHEMBL1152430 |